1-(3-cyclopropylpyridin-2-yl)ethan-1-one

• ChemBase ID: 796716
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: C(=O)(C)c1ncccc1C1CC1
• Canonical SMILES: CC(=O)c1ncccc1C1CC1
• InChI: InChI=1S/C10H11NO/c1-7(12)10-9(8-4-5-8)3-2-6-11-10/h2-3,6,8H,4-5H2,1H3
• InChIKey: MHEXXLQUWAJYGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-cyclopropylpyridin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-cyclopropylpyridin-2-yl)ethanone
• Synonyms: 1-(3-Cyclopropylpyridin-2-yl)ethanone

Database IDs

• CAS Number: 1256785-35-9

CALCULATED PROPERTIES

• Acid pKa: 15.065248
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4784768
• LogD (pH = 7.4): 1.4803308
• Log P: 1.4803544
• Molar Refractivity: 46.3205 cm^3
• Polarizability: 17.886578 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%